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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrLaMn2O6 by Materials Project

SrLaMn2O6 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.74 Å) La–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La5Mn8O24 by Materials Project

Sr3La5Mn8O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.08 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.02 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.49–2.99 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.78 Å. There are four inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There is three shorter (1.97 Å) and three longer (1.99 Å) Mn–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two equivalent Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two equivalent Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two equivalent Mn+3.38+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two equivalent Mn+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La2Mn4O11 by Materials Project

Sr2La2Mn4O11 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.77 Å) and two longer (2.81 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent MnO5 square pyramids. There are eight shorter (2.78 Å) and four longer (2.82 Å) La–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and one longer (1.99 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent MnO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaMn5O13 by Materials Project

Sr4LaMn5O13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.96 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra, faces with four MnO5 square pyramids, and faces with four MnO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.14 Å. La3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.78 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two MnO5 square pyramids, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, corners with two MnO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, corners with two MnO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the fifth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two equivalent Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the eleventh O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–55°. In the thirteenth O2- site, O2- is bonded to three Sr2+, one La3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OSr3LaMn2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°.

36 MATERIALS SCIENCE↗